REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2v83_1_B DATA FIRST_RESID 409 DATA SEQUENCE GSPEFGYWIT CCPTCDVDIN TWVPFYSTEL NKPAMIYCSH GDGHWVHAQC DATA SEQUENCE MDLEERTLIH LSEGSNKYYC NEHVQIARA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 409 G HA2 0.000 nan 3.960 nan 0.000 0.244 409 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 409 G C 0.000 175.039 174.900 0.232 0.000 0.946 409 G CA 0.000 45.103 45.100 0.005 0.000 0.502 410 S N 0.244 116.079 115.700 0.224 0.000 3.131 410 S HA 0.162 4.632 4.470 -0.001 0.000 0.767 410 S C -1.185 173.628 174.600 0.354 0.000 0.744 410 S CA 0.930 59.303 58.200 0.289 0.000 1.466 410 S CB -1.302 62.145 63.200 0.411 0.000 1.035 410 S HN 0.365 nan 8.310 nan 0.000 0.730 411 P HA -0.006 nan 4.420 nan 0.000 0.233 411 P C 1.519 178.882 177.300 0.105 0.000 1.167 411 P CA 0.857 64.070 63.100 0.188 0.000 0.770 411 P CB 0.296 32.078 31.700 0.136 0.000 0.837 412 E N -0.409 119.824 120.200 0.055 0.000 2.338 412 E HA -0.155 4.195 4.350 -0.001 0.000 0.197 412 E C 0.941 177.378 176.600 -0.272 0.000 1.007 412 E CA 1.145 57.465 56.400 -0.134 0.000 0.849 412 E CB -1.039 28.526 29.700 -0.226 0.000 0.774 412 E HN 0.286 nan 8.360 nan 0.000 0.506 413 F N 0.793 120.758 119.950 0.024 0.000 2.780 413 F HA 0.275 4.801 4.527 -0.000 0.000 0.299 413 F C 1.962 177.691 175.800 -0.118 0.000 1.146 413 F CA 0.816 58.819 58.000 0.004 0.000 1.428 413 F CB 0.427 39.487 39.000 0.100 0.000 1.115 413 F HN 0.274 nan 8.300 nan 0.000 0.583 414 G N -0.962 107.818 108.800 -0.033 0.000 2.253 414 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.251 414 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.251 414 G C 0.889 175.546 174.900 -0.405 0.000 0.998 414 G CA 0.570 45.512 45.100 -0.263 0.000 0.621 414 G HN 0.397 nan 8.290 nan 0.000 0.524 415 Y N -0.775 119.385 120.300 -0.233 0.000 2.190 415 Y HA 0.308 4.857 4.550 -0.001 0.000 0.290 415 Y C 1.809 177.438 175.900 -0.452 0.000 1.115 415 Y CA 1.105 58.901 58.100 -0.506 0.000 1.107 415 Y CB -0.174 37.718 38.460 -0.947 0.000 1.033 415 Y HN 0.270 nan 8.280 nan 0.000 0.502 416 W N 3.488 124.917 121.300 0.214 0.000 1.564 416 W HA 0.352 5.011 4.660 -0.001 0.000 0.480 416 W C -0.201 176.404 176.519 0.143 0.000 0.699 416 W CA -0.295 57.132 57.345 0.136 0.000 1.985 416 W CB -0.724 28.777 29.460 0.070 0.000 1.738 416 W HN -0.090 nan 8.180 nan 0.000 0.218 417 I N -2.202 118.546 120.570 0.297 0.000 3.239 417 I HA 0.681 4.850 4.170 -0.001 0.000 0.314 417 I C -0.193 176.078 176.117 0.256 0.000 1.126 417 I CA -1.306 60.123 61.300 0.215 0.000 0.973 417 I CB 2.109 40.172 38.000 0.105 0.000 1.252 417 I HN -0.348 nan 8.210 nan 0.000 0.463 418 T N 1.967 116.630 114.554 0.182 0.000 2.910 418 T HA 0.172 4.522 4.350 -0.001 0.000 0.323 418 T C 0.952 175.730 174.700 0.130 0.000 1.091 418 T CA -0.494 61.713 62.100 0.179 0.000 0.960 418 T CB 0.250 69.197 68.868 0.132 0.000 1.024 418 T HN 0.828 nan 8.240 nan 0.000 0.509 419 C N 1.654 121.021 119.300 0.111 0.000 2.432 419 C HA 0.222 4.681 4.460 -0.001 0.000 0.280 419 C C 1.220 176.266 174.990 0.095 0.000 1.353 419 C CA -0.411 58.621 59.018 0.024 0.000 1.766 419 C CB -1.725 25.892 27.740 -0.205 0.000 1.924 419 C HN 0.941 nan 8.230 nan 0.000 0.509 420 C N -3.892 115.467 119.300 0.098 0.000 3.312 420 C HA 0.595 5.055 4.460 -0.001 0.000 0.332 420 C C -1.603 173.424 174.990 0.062 0.000 1.340 420 C CA -0.773 58.288 59.018 0.071 0.000 1.265 420 C CB 0.382 28.157 27.740 0.059 0.000 1.563 420 C HN 0.151 nan 8.230 nan 0.000 0.471 421 P HA -0.140 nan 4.420 nan 0.000 0.218 421 P C 0.961 178.285 177.300 0.040 0.000 1.146 421 P CA 2.852 65.970 63.100 0.031 0.000 0.820 421 P CB -0.272 31.433 31.700 0.010 0.000 0.778 422 T N -4.758 109.823 114.554 0.045 0.000 3.134 422 T HA 0.134 4.484 4.350 -0.001 0.000 0.260 422 T C 0.717 175.462 174.700 0.074 0.000 1.027 422 T CA -0.549 61.581 62.100 0.049 0.000 0.913 422 T CB -1.519 67.371 68.868 0.036 0.000 1.046 422 T HN 0.064 nan 8.240 nan 0.000 0.553 423 C N 2.549 121.910 119.300 0.101 0.000 2.523 423 C HA 0.099 4.559 4.460 -0.001 0.000 0.406 423 C C 1.599 176.670 174.990 0.135 0.000 1.449 423 C CA 0.343 59.453 59.018 0.152 0.000 1.588 423 C CB -0.824 27.034 27.740 0.197 0.000 2.514 423 C HN 0.555 nan 8.230 nan 0.000 0.606 424 D N 2.487 122.966 120.400 0.132 0.000 2.324 424 D HA 0.053 4.693 4.640 -0.001 0.000 0.212 424 D C 0.703 177.078 176.300 0.125 0.000 0.984 424 D CA 0.497 54.559 54.000 0.104 0.000 0.885 424 D CB 0.140 40.982 40.800 0.070 0.000 0.996 424 D HN 0.508 nan 8.370 nan 0.000 0.505 425 V N 2.236 122.220 119.914 0.116 0.000 2.584 425 V HA 0.033 4.152 4.120 -0.001 0.000 0.303 425 V C 0.281 176.508 176.094 0.220 0.000 1.035 425 V CA 0.638 63.006 62.300 0.114 0.000 1.172 425 V CB 0.539 32.147 31.823 -0.358 0.000 0.896 425 V HN 0.150 nan 8.190 nan 0.000 0.486 426 D N 4.044 124.624 120.400 0.300 0.000 2.764 426 D HA 0.148 4.787 4.640 -0.001 0.000 0.227 426 D C 0.717 177.103 176.300 0.144 0.000 1.347 426 D CA -0.627 53.511 54.000 0.230 0.000 0.953 426 D CB 1.885 42.764 40.800 0.132 0.000 1.476 426 D HN 0.457 nan 8.370 nan 0.000 0.585 427 I N 3.828 124.287 120.570 -0.185 0.000 2.479 427 I HA -0.281 3.888 4.170 -0.001 0.000 0.258 427 I C 1.205 177.117 176.117 -0.342 0.000 1.165 427 I CA 1.173 61.941 61.300 -0.885 0.000 1.422 427 I CB 0.136 37.225 38.000 -1.519 0.000 1.087 427 I HN 0.313 nan 8.210 nan 0.000 0.441 428 N N 0.045 118.655 118.700 -0.150 0.000 2.409 428 N HA -0.065 4.674 4.740 -0.001 0.000 0.179 428 N C 1.542 177.052 175.510 -0.000 0.000 1.032 428 N CA 1.800 54.806 53.050 -0.073 0.000 0.898 428 N CB 0.065 38.523 38.487 -0.049 0.000 0.971 428 N HN 0.559 nan 8.380 nan 0.000 0.441 429 T N -4.817 109.773 114.554 0.060 0.000 3.004 429 T HA 0.075 4.424 4.350 -0.001 0.000 0.266 429 T C 0.279 175.065 174.700 0.143 0.000 0.986 429 T CA -0.592 61.555 62.100 0.079 0.000 0.902 429 T CB -0.033 68.873 68.868 0.064 0.000 1.118 429 T HN 0.139 nan 8.240 nan 0.000 0.522 430 W N 3.652 124.974 121.300 0.036 0.000 2.170 430 W HA 0.421 5.081 4.660 -0.000 0.000 0.342 430 W C -0.370 176.201 176.519 0.086 0.000 1.294 430 W CA 0.185 57.595 57.345 0.108 0.000 1.246 430 W CB 0.681 30.315 29.460 0.289 0.000 1.156 430 W HN 0.291 nan 8.180 nan 0.000 0.572 431 V N 3.521 122.899 119.914 -0.894 0.000 3.087 431 V HA 0.610 4.730 4.120 -0.001 0.000 0.306 431 V C -2.526 172.604 176.094 -1.607 0.000 1.187 431 V CA -2.758 58.986 62.300 -0.926 0.000 0.999 431 V CB 1.617 33.196 31.823 -0.406 0.000 1.049 431 V HN 0.568 nan 8.190 nan 0.000 0.431 432 P HA 0.188 nan 4.420 nan 0.000 0.271 432 P C -0.421 176.706 177.300 -0.288 0.000 1.220 432 P CA 0.334 63.031 63.100 -0.670 0.000 0.768 432 P CB 1.018 32.587 31.700 -0.218 0.000 0.848 433 F N 3.438 123.224 119.950 -0.274 0.000 2.532 433 F HA 0.253 4.779 4.527 -0.001 0.000 0.278 433 F C 0.418 176.075 175.800 -0.237 0.000 0.975 433 F CA 0.136 57.958 58.000 -0.297 0.000 1.292 433 F CB -0.180 38.572 39.000 -0.415 0.000 1.112 433 F HN 0.084 nan 8.300 nan 0.000 0.703 434 Y N 1.418 121.716 120.300 -0.003 0.000 2.326 434 Y HA 0.167 4.717 4.550 -0.001 0.000 0.333 434 Y C 2.101 177.955 175.900 -0.078 0.000 1.240 434 Y CA 0.369 58.407 58.100 -0.103 0.000 1.365 434 Y CB 0.807 39.335 38.460 0.114 0.000 1.289 434 Y HN 0.136 nan 8.280 nan 0.000 0.548 435 S N -1.328 114.416 115.700 0.072 0.000 2.474 435 S HA -0.157 4.312 4.470 -0.001 0.000 0.235 435 S C 1.423 176.066 174.600 0.073 0.000 0.997 435 S CA 1.286 59.505 58.200 0.032 0.000 0.949 435 S CB -0.852 62.352 63.200 0.007 0.000 0.766 435 S HN 0.878 nan 8.310 nan 0.000 0.517 436 T N -1.482 113.145 114.554 0.122 0.000 3.081 436 T HA 0.274 4.624 4.350 -0.001 0.000 0.250 436 T C 0.311 175.089 174.700 0.131 0.000 1.100 436 T CA -0.366 61.794 62.100 0.100 0.000 1.038 436 T CB -0.271 68.641 68.868 0.073 0.000 0.962 436 T HN 0.483 nan 8.240 nan 0.000 0.516 437 E N 0.407 120.729 120.200 0.204 0.000 2.349 437 E HA 0.541 4.891 4.350 -0.001 0.000 0.265 437 E C 0.150 176.888 176.600 0.230 0.000 1.064 437 E CA -0.363 56.200 56.400 0.270 0.000 0.886 437 E CB 1.634 31.625 29.700 0.483 0.000 1.036 437 E HN 0.221 nan 8.360 nan 0.000 0.413 438 L N 1.102 122.467 121.223 0.236 0.000 3.223 438 L HA 0.126 4.466 4.340 -0.001 0.000 0.168 438 L C 1.291 178.340 176.870 0.298 0.000 1.239 438 L CA 0.243 55.196 54.840 0.188 0.000 0.856 438 L CB 0.088 42.200 42.059 0.088 0.000 1.415 438 L HN 0.597 nan 8.230 nan 0.000 0.562 439 N N -1.272 117.543 118.700 0.191 0.000 2.170 439 N HA 0.171 4.910 4.740 -0.001 0.000 0.222 439 N C -0.254 175.189 175.510 -0.112 0.000 1.218 439 N CA -0.250 52.921 53.050 0.202 0.000 0.889 439 N CB 0.968 39.512 38.487 0.094 0.000 1.083 439 N HN 0.094 nan 8.380 nan 0.000 0.520 440 K N 1.690 121.909 120.400 -0.302 0.000 2.427 440 K HA 0.409 4.728 4.320 -0.001 0.000 0.252 440 K C -2.874 173.389 176.600 -0.560 0.000 0.931 440 K CA -2.105 53.736 56.287 -0.745 0.000 0.793 440 K CB 2.679 34.597 32.500 -0.970 0.000 1.211 440 K HN -0.047 nan 8.250 nan 0.000 0.426 441 P HA 0.044 nan 4.420 nan 0.000 0.276 441 P C -0.793 176.594 177.300 0.145 0.000 1.230 441 P CA -0.282 62.761 63.100 -0.095 0.000 0.776 441 P CB 1.001 32.482 31.700 -0.365 0.000 0.888 442 A N 4.971 127.957 122.820 0.276 0.000 2.498 442 A HA 0.418 4.737 4.320 -0.001 0.000 0.239 442 A C 0.361 178.035 177.584 0.149 0.000 1.068 442 A CA 0.212 52.338 52.037 0.148 0.000 0.766 442 A CB -0.374 18.608 19.000 -0.030 0.000 1.003 442 A HN 0.578 nan 8.150 nan 0.000 0.497 443 M N 1.672 121.343 119.600 0.118 0.000 2.619 443 M HA 0.600 5.080 4.480 -0.001 0.000 0.297 443 M C -0.715 175.723 176.300 0.230 0.000 1.229 443 M CA -0.263 55.129 55.300 0.154 0.000 0.860 443 M CB 2.358 35.016 32.600 0.096 0.000 1.741 443 M HN 0.714 nan 8.290 nan 0.000 0.462 444 I N 0.568 121.239 120.570 0.168 0.000 2.730 444 I HA 0.466 4.635 4.170 -0.001 0.000 0.298 444 I C -1.829 174.161 176.117 -0.213 0.000 1.089 444 I CA -0.754 60.531 61.300 -0.025 0.000 1.041 444 I CB 2.232 40.014 38.000 -0.364 0.000 1.235 444 I HN 0.728 nan 8.210 nan 0.000 0.423 445 Y N 7.031 126.871 120.300 -0.767 0.000 2.327 445 Y HA 0.384 4.933 4.550 -0.001 0.000 0.336 445 Y C -0.307 175.277 175.900 -0.527 0.000 1.035 445 Y CA -0.313 57.098 58.100 -1.149 0.000 1.165 445 Y CB 1.068 38.575 38.460 -1.589 0.000 1.181 445 Y HN 0.661 nan 8.280 nan 0.000 0.494 446 C N 5.157 123.822 119.300 -1.058 0.000 2.330 446 C HA 0.417 4.876 4.460 -0.001 0.000 0.344 446 C C 0.868 175.204 174.990 -1.089 0.000 1.273 446 C CA -0.311 58.250 59.018 -0.762 0.000 1.879 446 C CB -0.156 27.277 27.740 -0.512 0.000 2.376 446 C HN 0.989 nan 8.230 nan 0.000 0.534 447 S N 2.445 117.618 115.700 -0.878 0.000 2.671 447 S HA 0.030 4.499 4.470 -0.001 0.000 0.220 447 S C 0.215 174.602 174.600 -0.354 0.000 0.951 447 S CA 0.022 57.837 58.200 -0.642 0.000 0.932 447 S CB -0.775 62.103 63.200 -0.537 0.000 0.777 447 S HN 0.922 nan 8.310 nan 0.000 0.508 448 H N 1.567 120.438 119.070 -0.332 0.000 2.764 448 H HA 0.461 5.017 4.556 -0.000 0.000 0.341 448 H C 1.316 176.515 175.328 -0.215 0.000 1.072 448 H CA 1.053 56.996 56.048 -0.175 0.000 1.444 448 H CB -0.101 29.455 29.762 -0.344 0.000 1.458 448 H HN 0.223 nan 8.280 nan 0.000 0.572 449 G N 4.401 112.655 108.800 -0.911 0.000 2.634 449 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.309 449 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.309 449 G C 0.720 175.457 174.900 -0.271 0.000 1.265 449 G CA 0.669 45.404 45.100 -0.608 0.000 0.998 449 G HN 0.751 nan 8.290 nan 0.000 0.551 450 D N 2.822 123.115 120.400 -0.179 0.000 2.349 450 D HA 0.400 5.040 4.640 -0.001 0.000 0.224 450 D C 1.470 177.768 176.300 -0.003 0.000 1.029 450 D CA 1.972 55.933 54.000 -0.065 0.000 0.879 450 D CB -0.206 40.574 40.800 -0.034 0.000 0.906 450 D HN 1.717 nan 8.370 nan 0.000 0.528 451 G N 0.924 109.684 108.800 -0.067 0.000 2.707 451 G HA2 0.019 3.979 3.960 -0.001 0.000 0.686 451 G HA3 0.019 3.979 3.960 -0.001 0.000 0.686 451 G C -0.650 174.294 174.900 0.073 0.000 1.315 451 G CA -0.389 44.641 45.100 -0.117 0.000 0.832 451 G HN 0.636 nan 8.290 nan 0.000 0.573 452 H N -3.428 115.433 119.070 -0.349 0.000 2.951 452 H HA 0.550 5.105 4.556 -0.001 0.000 0.292 452 H C -1.600 173.611 175.328 -0.195 0.000 1.412 452 H CA -1.387 54.615 56.048 -0.076 0.000 1.206 452 H CB 0.248 30.014 29.762 0.005 0.000 1.862 452 H HN 0.852 nan 8.280 nan 0.000 0.502 453 W N 1.980 123.211 121.300 -0.115 0.000 2.570 453 W HA 0.584 5.244 4.660 -0.001 0.000 0.337 453 W C -0.614 175.730 176.519 -0.292 0.000 1.067 453 W CA -0.637 56.585 57.345 -0.206 0.000 1.229 453 W CB 2.232 31.609 29.460 -0.138 0.000 1.355 453 W HN 0.645 nan 8.180 nan 0.000 0.555 454 V N -0.970 118.900 119.914 -0.073 0.000 2.925 454 V HA 0.535 4.655 4.120 -0.001 0.000 0.311 454 V C -0.665 175.366 176.094 -0.106 0.000 1.104 454 V CA -1.506 60.706 62.300 -0.147 0.000 0.954 454 V CB 1.206 32.983 31.823 -0.076 0.000 1.022 454 V HN 0.621 nan 8.190 nan 0.000 0.427 455 H N 2.575 121.693 119.070 0.081 0.000 2.848 455 H HA 0.548 5.104 4.556 -0.001 0.000 0.341 455 H C 1.382 176.777 175.328 0.111 0.000 1.060 455 H CA 0.384 56.488 56.048 0.095 0.000 1.444 455 H CB 1.713 31.542 29.762 0.112 0.000 1.446 455 H HN 1.012 nan 8.280 nan 0.000 0.583 456 A N 2.919 125.879 122.820 0.234 0.000 1.908 456 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 456 A C 2.138 179.908 177.584 0.310 0.000 1.181 456 A CA 1.562 53.700 52.037 0.170 0.000 0.627 456 A CB -0.409 18.577 19.000 -0.023 0.000 0.818 456 A HN 0.870 nan 8.150 nan 0.000 0.445 457 Q N -1.055 118.991 119.800 0.410 0.000 2.096 457 Q HA -0.205 4.135 4.340 -0.001 0.000 0.204 457 Q C 2.228 178.292 176.000 0.107 0.000 0.982 457 Q CA 1.722 57.634 55.803 0.182 0.000 0.850 457 Q CB -0.412 28.342 28.738 0.027 0.000 0.901 457 Q HN 0.770 nan 8.270 nan 0.000 0.422 458 C N 0.124 119.530 119.300 0.177 0.000 2.419 458 C HA -0.065 4.394 4.460 -0.001 0.000 0.283 458 C C 2.187 177.246 174.990 0.116 0.000 1.373 458 C CA 0.418 59.524 59.018 0.145 0.000 1.781 458 C CB -0.572 27.295 27.740 0.212 0.000 1.886 458 C HN 0.512 nan 8.230 nan 0.000 0.520 459 M N -0.280 119.401 119.600 0.135 0.000 2.495 459 M HA 0.087 4.567 4.480 -0.001 0.000 0.237 459 M C 0.302 176.675 176.300 0.123 0.000 1.131 459 M CA 0.873 56.254 55.300 0.135 0.000 1.032 459 M CB -0.885 31.819 32.600 0.174 0.000 1.513 459 M HN 0.269 nan 8.290 nan 0.000 0.488 460 D N 1.536 121.999 120.400 0.105 0.000 2.835 460 D HA -0.148 4.491 4.640 -0.001 0.000 0.230 460 D C -0.535 175.849 176.300 0.140 0.000 1.130 460 D CA 0.463 54.514 54.000 0.085 0.000 0.738 460 D CB -1.475 39.361 40.800 0.062 0.000 1.090 460 D HN 0.331 nan 8.370 nan 0.000 0.433 461 L N 0.964 122.310 121.223 0.206 0.000 2.305 461 L HA 0.223 4.562 4.340 -0.001 0.000 0.281 461 L C 1.285 178.375 176.870 0.366 0.000 1.085 461 L CA -0.224 54.755 54.840 0.232 0.000 0.813 461 L CB 0.844 42.998 42.059 0.158 0.000 1.157 461 L HN -0.123 nan 8.230 nan 0.000 0.436 462 E N 2.032 122.400 120.200 0.280 0.000 2.366 462 E HA -0.003 4.346 4.350 -0.001 0.000 0.266 462 E C 0.517 177.319 176.600 0.336 0.000 1.051 462 E CA -0.277 56.309 56.400 0.309 0.000 0.884 462 E CB 1.419 31.230 29.700 0.184 0.000 1.006 462 E HN 0.572 nan 8.360 nan 0.000 0.417 463 E N 2.390 122.819 120.200 0.382 0.000 2.048 463 E HA -0.312 4.037 4.350 -0.001 0.000 0.202 463 E C 1.725 178.419 176.600 0.155 0.000 1.021 463 E CA 2.270 58.855 56.400 0.308 0.000 0.825 463 E CB 0.106 29.943 29.700 0.229 0.000 0.756 463 E HN 0.421 nan 8.360 nan 0.000 0.454 464 R N -0.240 120.332 120.500 0.120 0.000 2.241 464 R HA -0.027 4.313 4.340 -0.001 0.000 0.224 464 R C 2.100 178.468 176.300 0.113 0.000 1.101 464 R CA 1.688 57.844 56.100 0.094 0.000 0.995 464 R CB -1.062 29.274 30.300 0.060 0.000 0.870 464 R HN 0.092 nan 8.270 nan 0.000 0.463 465 T N 0.992 115.616 114.554 0.117 0.000 2.851 465 T HA 0.103 4.453 4.350 -0.001 0.000 0.262 465 T C 1.585 176.350 174.700 0.108 0.000 1.043 465 T CA 0.827 63.002 62.100 0.125 0.000 1.140 465 T CB -0.131 68.808 68.868 0.119 0.000 0.872 465 T HN 0.161 nan 8.240 nan 0.000 0.446 466 L N 0.862 122.119 121.223 0.057 0.000 2.005 466 L HA -0.064 4.275 4.340 -0.001 0.000 0.207 466 L C 2.200 179.049 176.870 -0.036 0.000 1.072 466 L CA 1.345 56.156 54.840 -0.049 0.000 0.744 466 L CB -0.303 41.653 42.059 -0.171 0.000 0.895 466 L HN 0.180 nan 8.230 nan 0.000 0.433 467 I N -0.402 120.173 120.570 0.007 0.000 2.286 467 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 467 I C 2.430 178.571 176.117 0.040 0.000 1.115 467 I CA 1.419 62.728 61.300 0.016 0.000 1.392 467 I CB -1.609 36.415 38.000 0.040 0.000 1.065 467 I HN 0.436 nan 8.210 nan 0.000 0.418 468 H N 1.084 120.155 119.070 0.001 0.000 2.389 468 H HA -0.072 4.484 4.556 -0.001 0.000 0.299 468 H C 2.186 177.518 175.328 0.006 0.000 1.081 468 H CA 1.536 57.590 56.048 0.010 0.000 1.345 468 H CB -0.106 29.669 29.762 0.023 0.000 1.393 468 H HN 0.205 nan 8.280 nan 0.000 0.520 469 L N -0.158 121.044 121.223 -0.035 0.000 2.093 469 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 469 L C 2.675 179.481 176.870 -0.107 0.000 1.085 469 L CA 1.383 56.174 54.840 -0.081 0.000 0.755 469 L CB -0.447 41.574 42.059 -0.062 0.000 0.904 469 L HN 0.424 nan 8.230 nan 0.000 0.435 470 S N -1.001 114.646 115.700 -0.088 0.000 2.428 470 S HA -0.134 4.336 4.470 -0.001 0.000 0.230 470 S C 1.648 176.208 174.600 -0.066 0.000 1.014 470 S CA 0.743 58.905 58.200 -0.064 0.000 0.957 470 S CB -0.227 62.947 63.200 -0.044 0.000 0.784 470 S HN 0.479 nan 8.310 nan 0.000 0.499 471 E N 1.280 121.423 120.200 -0.095 0.000 2.299 471 E HA 0.184 4.534 4.350 -0.001 0.000 0.193 471 E C 1.172 177.706 176.600 -0.110 0.000 0.998 471 E CA 0.309 56.657 56.400 -0.086 0.000 0.851 471 E CB -0.060 29.595 29.700 -0.076 0.000 0.795 471 E HN 0.659 nan 8.360 nan 0.000 0.492 472 G N 0.607 109.309 108.800 -0.163 0.000 2.522 472 G HA2 0.185 4.144 3.960 -0.001 0.000 0.304 472 G HA3 0.185 4.144 3.960 -0.001 0.000 0.304 472 G C 0.232 175.090 174.900 -0.070 0.000 1.210 472 G CA -0.321 44.698 45.100 -0.136 0.000 0.960 472 G HN 0.111 nan 8.290 nan 0.000 0.497 473 S N -0.300 115.375 115.700 -0.041 0.000 2.562 473 S HA 0.225 4.694 4.470 -0.001 0.000 0.246 473 S C 0.120 174.719 174.600 -0.002 0.000 1.056 473 S CA -0.760 57.428 58.200 -0.020 0.000 1.042 473 S CB -0.388 62.804 63.200 -0.012 0.000 0.822 473 S HN 0.375 nan 8.310 nan 0.000 0.465 474 N N 2.102 120.805 118.700 0.004 0.000 2.495 474 N HA 0.375 5.114 4.740 -0.001 0.000 0.280 474 N C -0.348 175.189 175.510 0.046 0.000 1.168 474 N CA -0.352 52.721 53.050 0.037 0.000 0.978 474 N CB 0.872 39.395 38.487 0.060 0.000 1.191 474 N HN 0.393 nan 8.380 nan 0.000 0.497 475 K N 0.375 120.812 120.400 0.061 0.000 2.107 475 K HA 0.248 4.568 4.320 -0.001 0.000 0.251 475 K C -0.858 175.777 176.600 0.058 0.000 1.012 475 K CA -0.323 55.972 56.287 0.013 0.000 0.920 475 K CB 0.749 33.234 32.500 -0.024 0.000 1.033 475 K HN 0.505 nan 8.250 nan 0.000 0.478 476 Y N 0.719 120.873 120.300 -0.243 0.000 2.477 476 Y HA 0.366 4.915 4.550 -0.001 0.000 0.347 476 Y C -1.826 173.825 175.900 -0.415 0.000 0.981 476 Y CA -0.932 57.066 58.100 -0.170 0.000 1.033 476 Y CB 1.178 39.557 38.460 -0.133 0.000 1.245 476 Y HN 0.448 nan 8.280 nan 0.000 0.455 477 Y N 4.647 124.460 120.300 -0.812 0.000 2.350 477 Y HA 0.455 5.005 4.550 -0.001 0.000 0.338 477 Y C 0.443 175.779 175.900 -0.940 0.000 0.961 477 Y CA -1.202 56.554 58.100 -0.572 0.000 1.100 477 Y CB 1.027 39.324 38.460 -0.271 0.000 1.179 477 Y HN 0.982 nan 8.280 nan 0.000 0.454 478 C N 0.753 119.807 119.300 -0.410 0.000 2.705 478 C HA 0.150 4.610 4.460 -0.001 0.000 0.365 478 C C 1.569 176.475 174.990 -0.139 0.000 1.353 478 C CA -0.547 58.347 59.018 -0.207 0.000 2.339 478 C CB 0.213 27.969 27.740 0.027 0.000 2.576 478 C HN 0.961 nan 8.230 nan 0.000 0.716 479 N N 0.077 118.747 118.700 -0.049 0.000 2.348 479 N HA -0.109 4.630 4.740 -0.001 0.000 0.185 479 N C 1.664 177.111 175.510 -0.104 0.000 1.019 479 N CA 1.632 54.654 53.050 -0.047 0.000 0.880 479 N CB -0.353 38.136 38.487 0.003 0.000 0.965 479 N HN 0.872 nan 8.380 nan 0.000 0.437 480 E N -0.871 119.213 120.200 -0.193 0.000 2.230 480 E HA -0.046 4.304 4.350 -0.001 0.000 0.192 480 E C 0.750 177.111 176.600 -0.398 0.000 0.987 480 E CA 0.698 56.896 56.400 -0.336 0.000 0.841 480 E CB 0.147 29.538 29.700 -0.516 0.000 0.783 480 E HN 0.624 nan 8.360 nan 0.000 0.481 481 H N -1.812 117.170 119.070 -0.148 0.000 2.855 481 H HA 0.089 4.645 4.556 -0.001 0.000 0.259 481 H C 1.853 177.095 175.328 -0.143 0.000 0.972 481 H CA 0.161 56.060 56.048 -0.249 0.000 1.213 481 H CB 0.785 30.307 29.762 -0.400 0.000 1.451 481 H HN -0.044 nan 8.280 nan 0.000 0.484 482 V N 1.316 121.234 119.914 0.006 0.000 2.527 482 V HA -0.301 3.819 4.120 -0.001 0.000 0.255 482 V C 1.261 177.291 176.094 -0.108 0.000 1.081 482 V CA 2.064 64.327 62.300 -0.061 0.000 1.092 482 V CB -0.191 31.584 31.823 -0.080 0.000 0.673 482 V HN 0.536 nan 8.190 nan 0.000 0.470 483 Q N -0.656 119.099 119.800 -0.076 0.000 2.280 483 Q HA 0.326 4.666 4.340 -0.001 0.000 0.201 483 Q C 0.199 176.162 176.000 -0.062 0.000 0.890 483 Q CA -0.137 55.624 55.803 -0.071 0.000 0.947 483 Q CB 0.384 29.091 28.738 -0.053 0.000 1.081 483 Q HN 0.570 nan 8.270 nan 0.000 0.502 484 I N 1.896 122.430 120.570 -0.060 0.000 2.379 484 I HA 0.120 4.289 4.170 -0.001 0.000 0.290 484 I C 0.339 176.427 176.117 -0.049 0.000 1.063 484 I CA -0.731 60.548 61.300 -0.034 0.000 1.351 484 I CB 0.894 38.892 38.000 -0.004 0.000 1.410 484 I HN 0.068 nan 8.210 nan 0.000 0.505 485 A N 7.357 130.152 122.820 -0.041 0.000 2.540 485 A HA -0.102 4.218 4.320 -0.001 0.000 0.268 485 A C 0.905 178.459 177.584 -0.050 0.000 1.061 485 A CA 0.306 52.313 52.037 -0.049 0.000 0.821 485 A CB -0.383 18.598 19.000 -0.033 0.000 0.970 485 A HN 0.850 nan 8.150 nan 0.000 0.524 486 R N 2.974 123.420 120.500 -0.089 0.000 3.752 486 R HA 0.483 4.822 4.340 -0.001 0.000 0.291 486 R C 0.207 176.464 176.300 -0.073 0.000 1.433 486 R CA 0.313 56.359 56.100 -0.090 0.000 1.518 486 R CB -0.295 29.887 30.300 -0.197 0.000 1.413 486 R HN 0.785 nan 8.270 nan 0.000 0.676 487 A N 0.000 122.792 122.820 -0.047 0.000 2.254 487 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 487 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 487 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 487 A HN 0.000 nan 8.150 nan 0.000 0.486